4-bromo-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-methylbenzene-1,2-diamine

C11H17BrFN3 — CID 66111537

IUPAC4-bromo-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-methylbenzene-1,2-diamine
SMILESCN(C)CCN(C)c1cc(F)c(Br)cc1N
InChIInChI=1S/C11H17BrFN3/c1-15(2)4-5-16(3)11-7-9(13)8(12)6-10(11)14/h6-7H,4-5,14H2,1-3H3
InChIKeyIOGIGKYDTDHYHO-UHFFFAOYSA-N
MW290.18 g/mol
LogP2.17
Rot. Bonds4

About 4-bromo-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-methylbenzene-1,2-diamine

4-bromo-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-methylbenzene-1,2-diamine (PubChem CID 66111537) has the molecular formula C11H17BrFN3 and a molecular weight of 290.18 g/mol. Its IUPAC name is 4-bromo-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-methylbenzene-1,2-diamine
PubChem CID66111537
Molecular FormulaC11H17BrFN3
Molecular Weight290.18 g/mol
Exact Mass289.06
IUPAC Name4-bromo-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-methylbenzene-1,2-diamine
SMILESCN(C)CCN(C)c1cc(F)c(Br)cc1N
InChIInChI=1S/C11H17BrFN3/c1-15(2)4-5-16(3)11-7-9(13)8(12)6-10(11)14/h6-7H,4-5,14H2,1-3H3
InChIKeyIOGIGKYDTDHYHO-UHFFFAOYSA-N
XLogP2.17
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-N-[2-(dimethylamino)ethyl]-5-fluoro-2-N-(2-methylpropyl)benzene-1,2-diamine
CID 116735743
2-N-[2-(dimethylamino)ethyl]-4-fluoro-2-N-methylbenzene-1,2-diamine
CID 63693587
4-bromo-5-fluoro-1-N-methyl-1-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine
CID 66110096
4-bromo-2-N-(cyclopropylmethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine
CID 116735579
1-(2-amino-4-bromo-5-fluoro-N-methylanilino)-3-methoxypropan-2-ol
CID 66109747
4-chloro-2-N-[2-(dimethylamino)ethyl]-2-N-methylbenzene-1,2-diamine
CID 115468988
4-chloro-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2-diamine
CID 63695139
4-bromo-5-fluoro-1-N-propyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
CID 66109551
4-bromo-1-N-[3-(diethylamino)propyl]-1-N-ethyl-5-fluorobenzene-1,2-diamine
CID 102991268
4-bromo-5-fluoro-2-N-methyl-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
CID 116735313
3-(2-amino-4-bromo-5-fluoro-N-propan-2-ylanilino)propan-1-ol
CID 66109547
1-N-[3-(dimethylamino)propyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine
CID 63695499

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-methylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-methylbenzene-1,2-diamine (CID 66111537) is 4-bromo-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-methylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-methylbenzene-1,2-diamine is CN(C)CCN(C)c1cc(F)c(Br)cc1N.
What is the InChIKey of 4-bromo-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-methylbenzene-1,2-diamine?
The InChIKey is IOGIGKYDTDHYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrFN3/c1-15(2)4-5-16(3)11-7-9(13)8(12)6-10(11)14/h6-7H,4-5,14H2,1-3H3.
What are the key properties of 4-bromo-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-methylbenzene-1,2-diamine?
4-bromo-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-methylbenzene-1,2-diamine has a molecular weight of 290.18 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 66111537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).